[1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone

C63H58Cl2N8O5 — CID 91404503

IUPAC[1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone
SMILESCc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1ccc2nc(-c3ccc(N(C)Cc4cc(C)c5c6c(cc(O)c5c4)N(C(=O)c4ccc5nc(-c7ccc(OCCCN(C)C)cc7)[nH]c5c4)CC6CCl)cc3)[nH]c2c1
InChIInChI=1S/C63H58Cl2N8O5/c1-35-8-6-9-46-54(74)28-52-58(56(35)46)42(30-64)33-72(52)62(76)40-14-20-48-50(26-40)68-60(66-48)38-10-16-44(17-11-38)71(5)32-37-24-36(2)57-47(25-37)55(75)29-53-59(57)43(31-65)34-73(53)63(77)41-15-21-49-51(27-41)69-61(67-49)39-12-18-45(19-13-39)78-23-7-22-70(3)4/h6,8-21,24-29,42-43,74-75H,7,22-23,30-34H2,1-5H3,(H,66,68)(H,67,69)
InChIKeyMNNFECGVPGPINN-UHFFFAOYSA-N
MW1078.11 g/mol
LogP13.04
Rot. Bonds14

About [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone

[1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone (PubChem CID 91404503) has the molecular formula C63H58Cl2N8O5 and a molecular weight of 1078.11 g/mol. Its IUPAC name is [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone
PubChem CID91404503
Molecular FormulaC63H58Cl2N8O5
Molecular Weight1078.11 g/mol
Exact Mass1076.39
IUPAC Name[1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone
SMILESCc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1ccc2nc(-c3ccc(N(C)Cc4cc(C)c5c6c(cc(O)c5c4)N(C(=O)c4ccc5nc(-c7ccc(OCCCN(C)C)cc7)[nH]c5c4)CC6CCl)cc3)[nH]c2c1
InChIInChI=1S/C63H58Cl2N8O5/c1-35-8-6-9-46-54(74)28-52-58(56(35)46)42(30-64)33-72(52)62(76)40-14-20-48-50(26-40)68-60(66-48)38-10-16-44(17-11-38)71(5)32-37-24-36(2)57-47(25-37)55(75)29-53-59(57)43(31-65)34-73(53)63(77)41-15-21-49-51(27-41)69-61(67-49)39-12-18-45(19-13-39)78-23-7-22-70(3)4/h6,8-21,24-29,42-43,74-75H,7,22-23,30-34H2,1-5H3,(H,66,68)(H,67,69)
InChIKeyMNNFECGVPGPINN-UHFFFAOYSA-N
XLogP13.04
TPSA154.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.11
LogP ≤ 513.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone (CID 91404503) is [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone is Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1ccc2nc(-c3ccc(N(C)Cc4cc(C)c5c6c(cc(O)c5c4)N(C(=O)c4ccc5nc(-c7ccc(OCCCN(C)C)cc7)[nH]c5c4)CC6CCl)cc3)[nH]c2c1.
What is the InChIKey of [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone?
The InChIKey is MNNFECGVPGPINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58Cl2N8O5/c1-35-8-6-9-46-54(74)28-52-58(56(35)46)42(30-64)33-72(52)62(76)40-14-20-48-50(26-40)68-60(66-48)38-10-16-44(17-11-38)71(5)32-37-24-36(2)57-47(25-37)55(75)29-53-59(57)43(31-65)34-73(53)63(77)41-15-21-49-51(27-41)69-61(67-49)39-12-18-45(19-13-39)78-23-7-22-70(3)4/h6,8-21,24-29,42-43,74-75H,7,22-23,30-34H2,1-5H3,(H,66,68)(H,67,69).
What are the key properties of [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone?
[1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone has a molecular weight of 1078.11 g/mol, XLogP of 13.04, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 91404503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).